smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O[C@@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccn3)CC2)cc1)C[NH+]1CCN(c2ccccn2)CC1 ZINC000000820861 551544115 /nfs/dbraw/zinc/54/41/15/551544115.db2.gz YMFVLSLGXRHKJT-WMPKNSHKSA-N 2 2 548.688 1.600 50 0 KDAALP O[C@@H](COc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccn3)CC2)cc1)C[NH+]1CCN(c2ccccn2)CC1 ZINC000000820862 551544024 /nfs/dbraw/zinc/54/40/24/551544024.db2.gz YMFVLSLGXRHKJT-CLJLJLNGSA-N 2 2 548.688 1.600 50 0 KDAALP O[C@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccn3)CC2)cc1)C[NH+]1CCN(c2ccccn2)CC1 ZINC000000820863 551544036 /nfs/dbraw/zinc/54/40/36/551544036.db2.gz YMFVLSLGXRHKJT-UIOOFZCWSA-N 2 2 548.688 1.600 50 0 KDAALP O[C@@H](COc1ccc(OC[C@H](O)C[NH+]2CCN(c3nccs3)CC2)cc1)C[NH+]1CCN(c2nccs2)CC1 ZINC000004427854 552460554 /nfs/dbraw/zinc/46/05/54/552460554.db2.gz MOTBKQQIEHOEHK-FGZHOGPDSA-N 2 2 560.746 1.723 50 0 KDAALP O[C@@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(c3nccs3)CC2)cc1)C[NH+]1CCN(c2nccs2)CC1 ZINC000004427855 552460566 /nfs/dbraw/zinc/46/05/66/552460566.db2.gz MOTBKQQIEHOEHK-SZPZYZBQSA-N 2 2 560.746 1.723 50 0 KDAALP O[C@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(c3nccs3)CC2)cc1)C[NH+]1CCN(c2nccs2)CC1 ZINC000004427856 552460496 /nfs/dbraw/zinc/46/04/96/552460496.db2.gz MOTBKQQIEHOEHK-VXKWHMMOSA-N 2 2 560.746 1.723 50 0 KDAALP CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3nc(N4CC[NH+](C)CC4)cc(C)[nH+]3)CC2)c1 ZINC000009620985 553291863 /nfs/dbraw/zinc/29/18/63/553291863.db2.gz XIGCAKYCHNTNDH-UHFFFAOYSA-N 2 2 504.657 1.845 50 0 KDAALP Cc1cc(N2C(=O)C[C@H]([NH+]3CCC(C4CC[NH+]([C@H]5CC(=O)N(c6cc(C)on6)C5=O)CC4)CC3)C2=O)no1 ZINC000009933910 553317334 /nfs/dbraw/zinc/31/73/34/553317334.db2.gz OCLAZKRVHDCWIQ-PMACEKPBSA-N 2 2 524.578 1.667 50 0 KDAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000011812761 1066353182 /nfs/dbraw/zinc/35/31/82/1066353182.db2.gz BBEYEOXYNODSKH-QFIPXVFZSA-N 2 2 518.618 1.242 50 0 KDAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000011812761 1066353164 /nfs/dbraw/zinc/35/31/64/1066353164.db2.gz BBEYEOXYNODSKH-QFIPXVFZSA-N 2 2 518.618 1.242 50 0 KDAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000011812765 1066353262 /nfs/dbraw/zinc/35/32/62/1066353262.db2.gz BBEYEOXYNODSKH-JOCHJYFZSA-N 2 2 518.618 1.242 50 0 KDAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000011812765 1066353245 /nfs/dbraw/zinc/35/32/45/1066353245.db2.gz BBEYEOXYNODSKH-JOCHJYFZSA-N 2 2 518.618 1.242 50 0 KDAALP Cc1cc(N2C(=O)C[C@@H]([NH+]3CCC(C4CC[NH+]([C@H]5CC(=O)N(c6cc(C)on6)C5=O)CC4)CC3)C2=O)no1 ZINC000012363521 553359459 /nfs/dbraw/zinc/35/94/59/553359459.db2.gz OCLAZKRVHDCWIQ-BGYRXZFFSA-N 2 2 524.578 1.667 50 0 KDAALP O=C(NCCC[NH+]1CCOCC1)C(C(=O)NCCC[NH+]1CCOCC1)c1ncc(C(F)(F)F)cc1Cl ZINC000012955942 553429529 /nfs/dbraw/zinc/42/95/29/553429529.db2.gz QDTKFZJHHCHOCN-UHFFFAOYSA-N 2 2 535.995 1.514 50 0 KDAALP CC[NH+]1CCN(C(=O)c2ccc(-n3nnnc3[C@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)cc2)CC1 ZINC000015414768 553532752 /nfs/dbraw/zinc/53/27/52/553532752.db2.gz SXVQSBBYAKOUTE-JOCHJYFZSA-N 2 2 505.579 1.755 50 0 biogenic KDAALP CC[NH+]1CCN(C(=O)c2ccc(-n3nnnc3[C@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)cc2)CC1 ZINC000015414768 553532750 /nfs/dbraw/zinc/53/27/50/553532750.db2.gz SXVQSBBYAKOUTE-JOCHJYFZSA-N 2 2 505.579 1.755 50 0 biogenic KDAALP CC[NH+]1CCN(C(=O)c2ccc(-n3nnnc3[C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@@H+]3C)cc2)CC1 ZINC000015414770 553532700 /nfs/dbraw/zinc/53/27/00/553532700.db2.gz SXVQSBBYAKOUTE-QFIPXVFZSA-N 2 2 505.579 1.755 50 0 biogenic KDAALP CC[NH+]1CCN(C(=O)c2ccc(-n3nnnc3[C@@H]3c4c(cc5c(c4OC)OCO5)CC[N@H+]3C)cc2)CC1 ZINC000015414770 553532698 /nfs/dbraw/zinc/53/26/98/553532698.db2.gz SXVQSBBYAKOUTE-QFIPXVFZSA-N 2 2 505.579 1.755 50 0 biogenic KDAALP CC[NH+]1CCN(C(=O)c2ccccc2-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)CC1 ZINC000015415039 553532688 /nfs/dbraw/zinc/53/26/88/553532688.db2.gz IKXWHEPBUPMFGZ-JOCHJYFZSA-N 2 2 505.579 1.755 50 0 biogenic KDAALP CC[NH+]1CCN(C(=O)c2ccccc2-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)CC1 ZINC000015415039 553532685 /nfs/dbraw/zinc/53/26/85/553532685.db2.gz IKXWHEPBUPMFGZ-JOCHJYFZSA-N 2 2 505.579 1.755 50 0 biogenic KDAALP CC[NH+]1CCN(C(=O)c2ccccc2-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)CC1 ZINC000015415042 553532825 /nfs/dbraw/zinc/53/28/25/553532825.db2.gz IKXWHEPBUPMFGZ-QFIPXVFZSA-N 2 2 505.579 1.755 50 0 biogenic KDAALP CC[NH+]1CCN(C(=O)c2ccccc2-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)CC1 ZINC000015415042 553532822 /nfs/dbraw/zinc/53/28/22/553532822.db2.gz IKXWHEPBUPMFGZ-QFIPXVFZSA-N 2 2 505.579 1.755 50 0 biogenic KDAALP CCOC(=O)[C@@H]1CCC[NH+]([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([N@H+]5CCC[C@@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000017356814 553593738 /nfs/dbraw/zinc/59/37/38/553593738.db2.gz LGOAXZLLIJEMGB-FAYOUJPWSA-N 2 2 582.654 1.501 50 0 KDAALP CCOC(=O)[C@@H]1CCC[NH+]([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([N@@H+]5CCC[C@@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000017356814 553593737 /nfs/dbraw/zinc/59/37/37/553593737.db2.gz LGOAXZLLIJEMGB-FAYOUJPWSA-N 2 2 582.654 1.501 50 0 KDAALP CCOC(=O)[C@@H]1CCC[N@H+]([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([NH+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000017356817 553593860 /nfs/dbraw/zinc/59/38/60/553593860.db2.gz LGOAXZLLIJEMGB-GKIBHXGMSA-N 2 2 582.654 1.501 50 0 KDAALP CCOC(=O)[C@@H]1CCC[N@@H+]([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([NH+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000017356817 553593858 /nfs/dbraw/zinc/59/38/58/553593858.db2.gz LGOAXZLLIJEMGB-GKIBHXGMSA-N 2 2 582.654 1.501 50 0 KDAALP CCOC(=O)[C@@H]1CCC[NH+]([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([N@H+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000017356817 553593854 /nfs/dbraw/zinc/59/38/54/553593854.db2.gz LGOAXZLLIJEMGB-GKIBHXGMSA-N 2 2 582.654 1.501 50 0 KDAALP CCOC(=O)[C@@H]1CCC[NH+]([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([N@@H+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000017356817 553593848 /nfs/dbraw/zinc/59/38/48/553593848.db2.gz LGOAXZLLIJEMGB-GKIBHXGMSA-N 2 2 582.654 1.501 50 0 KDAALP O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)N1CCN(c2cccc[nH+]2)CC1 ZINC000020107576 553690593 /nfs/dbraw/zinc/69/05/93/553690593.db2.gz HMSZHNCLFYFPGI-UHFFFAOYSA-N 2 2 502.710 1.891 50 0 KDAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000020255024 1066415875 /nfs/dbraw/zinc/41/58/75/1066415875.db2.gz DZSUHIUYXKEVFD-QHCPKHFHSA-N 2 2 508.619 1.891 50 0 KDAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000020255024 1066415868 /nfs/dbraw/zinc/41/58/68/1066415868.db2.gz DZSUHIUYXKEVFD-QHCPKHFHSA-N 2 2 508.619 1.891 50 0 KDAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000020255028 1066209603 /nfs/dbraw/zinc/20/96/03/1066209603.db2.gz DZSUHIUYXKEVFD-HSZRJFAPSA-N 2 2 508.619 1.891 50 0 KDAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000020255028 1066209594 /nfs/dbraw/zinc/20/95/94/1066209594.db2.gz DZSUHIUYXKEVFD-HSZRJFAPSA-N 2 2 508.619 1.891 50 0 KDAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000020533037 553670606 /nfs/dbraw/zinc/67/06/06/553670606.db2.gz PONCVJITARARDR-HSZRJFAPSA-N 2 2 541.759 1.239 50 0 KDAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)[C@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000020533038 553670717 /nfs/dbraw/zinc/67/07/17/553670717.db2.gz PONCVJITARARDR-QHCPKHFHSA-N 2 2 541.759 1.239 50 0 KDAALP CC(C)(C)OC(=O)CN1CC[NH2+]CCN(CC(=O)OC(C)(C)C)CC[NH+](CC(=O)OC(C)(C)C)CC1 ZINC000022583211 553747276 /nfs/dbraw/zinc/74/72/76/553747276.db2.gz NMHVTLJFPDOJOD-UHFFFAOYSA-N 2 2 514.708 1.521 50 0 in-vitro KDAALP COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)N3CC[NH+](C)CC3)ccc2N2CC[NH2+]CC2)c1 ZINC000033033230 553892233 /nfs/dbraw/zinc/89/22/33/553892233.db2.gz YJBCHMDSYIBXOB-UHFFFAOYSA-N 2 2 503.625 1.302 50 0 KDAALP COc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CC[NH+](C)CC3)ccc2N2CC[NH2+]CC2)cc1OC ZINC000033033246 553892217 /nfs/dbraw/zinc/89/22/17/553892217.db2.gz WBRNIRYQLHVUMN-UHFFFAOYSA-N 2 2 503.625 1.302 50 0 KDAALP CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(OC)c(OC)c3)c2)CC1 ZINC000033033250 553892130 /nfs/dbraw/zinc/89/21/30/553892130.db2.gz XMGCJBKBNURYBT-UHFFFAOYSA-N 2 2 517.652 1.692 50 0 KDAALP COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)N2CC[NH+](C)CC2)ccc1N1CC[NH2+]CC1 ZINC000033033403 553892671 /nfs/dbraw/zinc/89/26/71/553892671.db2.gz FJDLSAWDLWUTER-UHFFFAOYSA-N 2 2 508.044 1.947 50 0 KDAALP CC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1cc(C(=O)N2CC[NH+](C)CC2)ccc1N1CC[NH2+]CC1 ZINC000033033561 553893064 /nfs/dbraw/zinc/89/30/64/553893064.db2.gz WGSWUFYVGFFTDB-UHFFFAOYSA-N 2 2 514.652 1.551 50 0 KDAALP CCN(CC[NH+](C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000033264020 553916936 /nfs/dbraw/zinc/91/69/36/553916936.db2.gz QYHXGVQYUZYQNM-UHFFFAOYSA-N 2 2 519.668 1.938 50 0 KDAALP CN1C(=S)N(CCC[NH+]2CCOCC2)C(=O)/C1=C\c1ccc(/C=C2\C(=O)N(CCC[NH+]3CCOCC3)C(=S)N2C)cc1 ZINC000035982602 554118787 /nfs/dbraw/zinc/11/87/87/554118787.db2.gz QYPQLCQTNOYDRH-CDTUYSNOSA-N 2 2 612.822 1.931 50 0 KDAALP CN1C(=S)N(CCC[NH+]2CCOCC2)C(=O)/C1=C\c1ccc(/C=C2\C(=O)N(CCC[NH+]3CCOCC3)C(=S)N2C)s1 ZINC000035982603 554118796 /nfs/dbraw/zinc/11/87/96/554118796.db2.gz HBJDYFDZDLHKPX-BLVCXSLXSA-N 2 2 618.851 1.992 50 0 KDAALP COCc1cc(N2CC[NH+](C)CC2)nc(SCc2cccc(C(=O)NCC[NH+]3CCOCC3)c2)n1 ZINC000036061651 554161736 /nfs/dbraw/zinc/16/17/36/554161736.db2.gz HNDOGSLUHCAPAI-UHFFFAOYSA-N 2 2 500.669 1.729 50 0 KDAALP CC[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@H+](CC)C4)cc2)CC1 ZINC000036370261 554224278 /nfs/dbraw/zinc/22/42/78/554224278.db2.gz NCVWTJBDVVPXOS-UHFFFAOYSA-N 2 2 505.666 1.804 50 0 KDAALP CC[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[N@@H+](CC)C4)cc2)CC1 ZINC000036370261 554224275 /nfs/dbraw/zinc/22/42/75/554224275.db2.gz NCVWTJBDVVPXOS-UHFFFAOYSA-N 2 2 505.666 1.804 50 0 KDAALP CCOC(=O)C1CC[NH+]([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([NH+]5CCC(C(=O)OCC)CC5)C4=O)cc3)C2=O)CC1 ZINC000059732054 554427084 /nfs/dbraw/zinc/42/70/84/554427084.db2.gz FRNQDCCUPUQVLG-DNQXCXABSA-N 2 2 582.654 1.501 50 0 KDAALP COc1ccccc1N(C[C@H](O)C[NH+]1CCN(CC[NH+]2CCCC2)CC1)S(=O)(=O)c1ccccc1 ZINC000061721389 554505588 /nfs/dbraw/zinc/50/55/88/554505588.db2.gz PPMYVDZREBGORA-HSZRJFAPSA-N 2 2 502.681 1.965 50 0 KDAALP COc1ccccc1N(C[C@@H](O)C[NH+]1CCN(CC[NH+]2CCCC2)CC1)S(=O)(=O)c1ccccc1 ZINC000061721390 554505965 /nfs/dbraw/zinc/50/59/65/554505965.db2.gz PPMYVDZREBGORA-QHCPKHFHSA-N 2 2 502.681 1.965 50 0 KDAALP CCOC(=O)[C@H]1CCC[NH+]([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([N@H+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000064700375 554513684 /nfs/dbraw/zinc/51/36/84/554513684.db2.gz LGOAXZLLIJEMGB-NVXDSCFRSA-N 2 2 582.654 1.501 50 0 KDAALP CCOC(=O)[C@H]1CCC[NH+]([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([N@@H+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000064700375 554513683 /nfs/dbraw/zinc/51/36/83/554513683.db2.gz LGOAXZLLIJEMGB-NVXDSCFRSA-N 2 2 582.654 1.501 50 0 KDAALP CCOC(=O)[C@H]1CCC[NH+]([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([N@H+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000064700375 554513680 /nfs/dbraw/zinc/51/36/80/554513680.db2.gz LGOAXZLLIJEMGB-NVXDSCFRSA-N 2 2 582.654 1.501 50 0 KDAALP CCOC(=O)[C@H]1CCC[NH+]([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([N@@H+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000064700375 554513677 /nfs/dbraw/zinc/51/36/77/554513677.db2.gz LGOAXZLLIJEMGB-NVXDSCFRSA-N 2 2 582.654 1.501 50 0 KDAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCN(c2ccccn2)CC1 ZINC000079193569 553668971 /nfs/dbraw/zinc/66/89/71/553668971.db2.gz IWNVLOSZNKBTGM-RTWAWAEBSA-N 2 2 502.619 1.589 50 0 biogenic KDAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCN(c2ccccn2)CC1 ZINC000079193569 553668969 /nfs/dbraw/zinc/66/89/69/553668969.db2.gz IWNVLOSZNKBTGM-RTWAWAEBSA-N 2 2 502.619 1.589 50 0 biogenic KDAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000085876580 553688796 /nfs/dbraw/zinc/68/87/96/553688796.db2.gz CMIMSNSYFZLOCQ-PKTZIBPZSA-N 2 2 559.667 1.918 50 0 biogenic KDAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000085876580 553688791 /nfs/dbraw/zinc/68/87/91/553688791.db2.gz CMIMSNSYFZLOCQ-PKTZIBPZSA-N 2 2 559.667 1.918 50 0 biogenic KDAALP O=C1c2ccccc2C(=O)N1CC[NH+]1CCOCCOCC[NH+](CCN2C(=O)c3ccccc3C2=O)CCOCCOCC1 ZINC000097994397 554031479 /nfs/dbraw/zinc/03/14/79/554031479.db2.gz BPARITITSJKTMM-UHFFFAOYSA-N 2 2 608.692 1.263 50 0 KDAALP c1ccc2c(c1)nc1n2CN(CC[NH+]2CCOCC2)CN1CN1CN(CC[NH+]2CCOCC2)Cn2c3ccccc3nc21 ZINC000098007940 554064815 /nfs/dbraw/zinc/06/48/15/554064815.db2.gz CBDFOMJYUDZVLD-UHFFFAOYSA-N 2 2 586.745 1.782 50 0 KDAALP CCOC(=O)C1CC[NH+]([C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([NH+]5CCC(C(=O)OCC)CC5)C4=O)cc3)C2=O)CC1 ZINC000100764441 554469430 /nfs/dbraw/zinc/46/94/30/554469430.db2.gz FRNQDCCUPUQVLG-ZEQRLZLVSA-N 2 2 582.654 1.501 50 0 KDAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)[nH+]1 ZINC000100957070 554540183 /nfs/dbraw/zinc/54/01/83/554540183.db2.gz JVUXYVWLRKQDDA-UHFFFAOYSA-N 2 2 542.447 1.652 50 0 KDAALP COc1ccc(OC)c(S(=O)(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c1 ZINC000101153567 554657989 /nfs/dbraw/zinc/65/79/89/554657989.db2.gz BFYQCVVOTOVYFC-QFIPXVFZSA-N 2 2 546.690 1.800 50 0 KDAALP COc1ccc(OC)c(S(=O)(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c1 ZINC000101153567 554657985 /nfs/dbraw/zinc/65/79/85/554657985.db2.gz BFYQCVVOTOVYFC-QFIPXVFZSA-N 2 2 546.690 1.800 50 0 KDAALP COc1ccc(OC)c(S(=O)(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c1 ZINC000101153569 554658025 /nfs/dbraw/zinc/65/80/25/554658025.db2.gz BFYQCVVOTOVYFC-JOCHJYFZSA-N 2 2 546.690 1.800 50 0 KDAALP COc1ccc(OC)c(S(=O)(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c1 ZINC000101153569 554658024 /nfs/dbraw/zinc/65/80/24/554658024.db2.gz BFYQCVVOTOVYFC-JOCHJYFZSA-N 2 2 546.690 1.800 50 0 KDAALP CN(C1CC[NH+](C)CC1)S(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)N(C)C3CC[NH+](C)CC3)c2)c1 ZINC000102933792 555160986 /nfs/dbraw/zinc/16/09/86/555160986.db2.gz HYTCNXUEHWQMIH-UHFFFAOYSA-N 2 2 598.813 1.949 50 0 KDAALP CN1C(=S)N(CCC[NH+]2CCOCC2)C(=O)/C1=C/c1ccc(/C=C2/C(=O)N(CCC[NH+]3CCOCC3)C(=S)N2C)s1 ZINC000103702109 555464186 /nfs/dbraw/zinc/46/41/86/555464186.db2.gz HBJDYFDZDLHKPX-SRPFLQSCSA-N 2 2 618.851 1.992 50 0 KDAALP CN1C(=S)N(CCC[NH+]2CCOCC2)C(=O)/C1=C\c1ccc(/C=C2/C(=O)N(CCC[NH+]3CCOCC3)C(=S)N2C)s1 ZINC000103702111 555464181 /nfs/dbraw/zinc/46/41/81/555464181.db2.gz HBJDYFDZDLHKPX-KDMDJZHMSA-N 2 2 618.851 1.992 50 0 KDAALP CN1C(=S)N(CCC[NH+]2CCOCC2)C(=O)/C1=C/c1ccc(/C=C2/C(=O)N(CCC[NH+]3CCOCC3)C(=S)N2C)cc1 ZINC000103702134 555464150 /nfs/dbraw/zinc/46/41/50/555464150.db2.gz QYPQLCQTNOYDRH-ORFRIDJFSA-N 2 2 612.822 1.931 50 0 KDAALP CN1C(=S)N(CCC[NH+]2CCOCC2)C(=O)/C1=C\c1ccc(/C=C2/C(=O)N(CCC[NH+]3CCOCC3)C(=S)N2C)cc1 ZINC000103702137 555464103 /nfs/dbraw/zinc/46/41/03/555464103.db2.gz QYPQLCQTNOYDRH-KOUJMYIZSA-N 2 2 612.822 1.931 50 0 KDAALP CCOC(=O)[C@@H]1CCC[N@@H+]([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([NH+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000169298779 562852712 /nfs/dbraw/zinc/85/27/12/562852712.db2.gz LGOAXZLLIJEMGB-WNXIRNOKSA-N 2 2 582.654 1.501 50 0 KDAALP CCOC(=O)[C@@H]1CCC[NH+]([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([N@H+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000169298779 562852711 /nfs/dbraw/zinc/85/27/11/562852711.db2.gz LGOAXZLLIJEMGB-WNXIRNOKSA-N 2 2 582.654 1.501 50 0 KDAALP CCOC(=O)[C@@H]1CCC[NH+]([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([N@@H+]5CCC[C@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000169298779 562852710 /nfs/dbraw/zinc/85/27/10/562852710.db2.gz LGOAXZLLIJEMGB-WNXIRNOKSA-N 2 2 582.654 1.501 50 0 KDAALP CCOC(=O)CCN(c1cccc[nH+]1)[C@@H](c1ccc2c(c1)nc(CNc1ccc(C(N)=[NH2+])cc1)n2C)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000238791081 572188203 /nfs/dbraw/zinc/18/82/03/572188203.db2.gz UVDBSGYHRCOSLQ-XVVVQISBSA-N 2 2 605.696 1.440 50 0 KDAALP CCOC(=O)CCN(c1cccc[nH+]1)[C@H](c1ccc2c(c1)nc(CNc1ccc(C(N)=[NH2+])cc1)n2C)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000267330270 572133116 /nfs/dbraw/zinc/13/31/16/572133116.db2.gz UVDBSGYHRCOSLQ-BBAUSIIJSA-N 2 2 605.696 1.440 50 0 KDAALP C[NH+](C)CCCOc1cccc(C[N@H+]2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)c1 ZINC000952864481 1066384475 /nfs/dbraw/zinc/38/44/75/1066384475.db2.gz IFUDWCWVKTXFJZ-ZCYQVOJMSA-N 2 2 521.622 1.596 50 0 KDAALP C[NH+](C)CCCOc1cccc(C[N@@H+]2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)c1 ZINC000952864481 1066384463 /nfs/dbraw/zinc/38/44/63/1066384463.db2.gz IFUDWCWVKTXFJZ-ZCYQVOJMSA-N 2 2 521.622 1.596 50 0 KDAALP